6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride

C19H23ClN4O5S — CID 157040147

IUPAC6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride
SMILESCOc1cc2c(Cc3ccc(N(C)S(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC.Cl
InChIInChI=1S/C19H22N4O5S.ClH/c1-22-19(24)15-11-18(28-4)17(27-3)10-14(15)16(21-22)9-12-5-7-13(8-6-12)23(2)29(20,25)26;/h5-8,10-11H,9H2,1-4H3,(H2,20,25,26);1H
InChIKeyIEMQTCHCVFDPSH-UHFFFAOYSA-N
MW454.94 g/mol
LogP1.60
Rot. Bonds6

About 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride

6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride (PubChem CID 157040147) has the molecular formula C19H23ClN4O5S and a molecular weight of 454.94 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride
PubChem CID157040147
Molecular FormulaC19H23ClN4O5S
Molecular Weight454.94 g/mol
Exact Mass454.11
IUPAC Name6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride
SMILESCOc1cc2c(Cc3ccc(N(C)S(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC.Cl
InChIInChI=1S/C19H22N4O5S.ClH/c1-22-19(24)15-11-18(28-4)17(27-3)10-14(15)16(21-22)9-12-5-7-13(8-6-12)23(2)29(20,25)26;/h5-8,10-11H,9H2,1-4H3,(H2,20,25,26);1H
InChIKeyIEMQTCHCVFDPSH-UHFFFAOYSA-N
XLogP1.60
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride (CID 157040147) is 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride is COc1cc2c(Cc3ccc(N(C)S(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC.Cl.
What is the InChIKey of 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride?
The InChIKey is IEMQTCHCVFDPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S.ClH/c1-22-19(24)15-11-18(28-4)17(27-3)10-14(15)16(21-22)9-12-5-7-13(8-6-12)23(2)29(20,25)26;/h5-8,10-11H,9H2,1-4H3,(H2,20,25,26);1H.
What are the key properties of 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride?
6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride has a molecular weight of 454.94 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxophthalazine;hydrochloride is sourced from PubChem (CID 157040147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).